GENERAL INFO

Title: 000096963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 1 S 2
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: -1400.31160933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2151 0.7468 -0.2188 5.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1364 -106.8936 -103.7559 6.7586 -0.8407 -0.2312

JOB |

Energies

Energy Value Units
SCF Done: -1400.31161541 Eh
Zero-point correction 0.182910 Eh
Thermal correction to Energy 0.198089 Eh
Thermal correction to Enthalpy 0.199033 Eh
Thermal correction to Gibbs Free Energy 0.139819 Eh
Sum of electronic and zero-point Energies -1400.128706 Eh
Sum of electronic and thermal Energies -1400.113526 Eh
Sum of electronic and thermal Enthalpies -1400.112582 Eh
Sum of electronic and thermal Free Energies -1400.171796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1253 -1.2390 0.0143 5.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1655 -105.7436 -103.8110 -7.0474 0.0544 0.0203

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