GENERAL INFO

Title: 000072671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 5 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1281.48778937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1862 1.4450 3.7331 9.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5213 -126.9622 -114.0589 -3.0272 -17.1783 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1281.48775031 Eh
Zero-point correction 0.170153 Eh
Thermal correction to Energy 0.186459 Eh
Thermal correction to Enthalpy 0.187403 Eh
Thermal correction to Gibbs Free Energy 0.124109 Eh
Sum of electronic and zero-point Energies -1281.317597 Eh
Sum of electronic and thermal Energies -1281.301291 Eh
Sum of electronic and thermal Enthalpies -1281.300347 Eh
Sum of electronic and thermal Free Energies -1281.363641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9819 -1.5056 4.1312 9.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6054 -126.3803 -113.2527 -1.2167 18.1072 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -1281.48775031 Eh
Zero-point correction 0.170153 Eh
Thermal correction to Energy 0.186459 Eh
Thermal correction to Enthalpy 0.187403 Eh
Thermal correction to Gibbs Free Energy 0.124109 Eh
Sum of electronic and zero-point Energies -1281.317597 Eh
Sum of electronic and thermal Energies -1281.301291 Eh
Sum of electronic and thermal Enthalpies -1281.300347 Eh
Sum of electronic and thermal Free Energies -1281.363641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9819 -1.5056 4.1312 9.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6054 -126.3803 -113.2527 -1.2167 18.1072 0.4605

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