GENERAL INFO

Title: 000076442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -1151.34723309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1976 -7.3180 -0.2982 9.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8125 -107.1035 -98.7522 -1.8309 -11.0494 -3.7477

JOB |

Energies

Energy Value Units
SCF Done: -1151.34725362 Eh
Zero-point correction 0.162823 Eh
Thermal correction to Energy 0.178524 Eh
Thermal correction to Enthalpy 0.179468 Eh
Thermal correction to Gibbs Free Energy 0.118930 Eh
Sum of electronic and zero-point Energies -1151.184430 Eh
Sum of electronic and thermal Energies -1151.168730 Eh
Sum of electronic and thermal Enthalpies -1151.167786 Eh
Sum of electronic and thermal Free Energies -1151.228324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3978 7.1408 0.3662 9.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2262 -110.4097 -100.0309 6.6728 8.6134 -2.1622

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