GENERAL INFO

Title: 000124533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2 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: -1004.88167757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8771 -2.4837 -3.2009 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0608 -87.3843 -86.0190 -22.1517 -11.0444 -2.7094

JOB |

Energies

Energy Value Units
SCF Done: -1004.88169026 Eh
Zero-point correction 0.155748 Eh
Thermal correction to Energy 0.168568 Eh
Thermal correction to Enthalpy 0.169512 Eh
Thermal correction to Gibbs Free Energy 0.114324 Eh
Sum of electronic and zero-point Energies -1004.725943 Eh
Sum of electronic and thermal Energies -1004.713123 Eh
Sum of electronic and thermal Enthalpies -1004.712179 Eh
Sum of electronic and thermal Free Energies -1004.767367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7581 -2.3467 3.4375 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8713 -86.8950 -87.2385 22.3115 -13.5534 3.5526

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