GENERAL INFO

Title: 000058606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 1 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: -1078.40298074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0932 0.3485 0.0219 0.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2999 -98.9410 -104.9474 35.7563 1.6537 0.1499

JOB |

Energies

Energy Value Units
SCF Done: -1078.40295867 Eh
Zero-point correction 0.190489 Eh
Thermal correction to Energy 0.204920 Eh
Thermal correction to Enthalpy 0.205864 Eh
Thermal correction to Gibbs Free Energy 0.147807 Eh
Sum of electronic and zero-point Energies -1078.212470 Eh
Sum of electronic and thermal Energies -1078.198039 Eh
Sum of electronic and thermal Enthalpies -1078.197094 Eh
Sum of electronic and thermal Free Energies -1078.255151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 0.3448 -0.0022 0.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1586 -101.9437 -104.9483 -34.0962 -0.1344 -0.0243

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