GENERAL INFO

Title: 000088722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -1171.92442371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5721 -1.5904 0.0022 10.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0539 -124.2269 -99.5109 -5.5481 -0.0005 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -1171.92441749 Eh
Zero-point correction 0.151769 Eh
Thermal correction to Energy 0.168740 Eh
Thermal correction to Enthalpy 0.169684 Eh
Thermal correction to Gibbs Free Energy 0.104069 Eh
Sum of electronic and zero-point Energies -1171.772649 Eh
Sum of electronic and thermal Energies -1171.755678 Eh
Sum of electronic and thermal Enthalpies -1171.754734 Eh
Sum of electronic and thermal Free Energies -1171.820348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5396 1.7939 -0.0014 10.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7301 -123.4494 -99.5109 -7.3566 -0.0061 0.0021

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