GENERAL INFO

Title: 000293020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S
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: -1004.83680298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7112 0.0838 -0.0702 6.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1510 -87.6983 -89.1116 1.3575 1.0295 -0.3321

JOB |

Energies

Energy Value Units
SCF Done: -1004.83682286 Eh
Zero-point correction 0.157478 Eh
Thermal correction to Energy 0.169599 Eh
Thermal correction to Enthalpy 0.170543 Eh
Thermal correction to Gibbs Free Energy 0.117316 Eh
Sum of electronic and zero-point Energies -1004.679345 Eh
Sum of electronic and thermal Energies -1004.667224 Eh
Sum of electronic and thermal Enthalpies -1004.666280 Eh
Sum of electronic and thermal Free Energies -1004.719507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7002 0.3797 0.1063 6.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8577 -87.6138 -88.9345 1.9355 0.8049 -0.4341

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