GENERAL INFO

Title: 000250376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5OS
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: -1056.39525385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9964 -2.7860 -0.2483 7.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5733 -98.1488 -95.6548 7.4508 -1.4447 -0.4346

JOB |

Energies

Energy Value Units
SCF Done: -1056.39521113 Eh
Zero-point correction 0.174533 Eh
Thermal correction to Energy 0.188213 Eh
Thermal correction to Enthalpy 0.189157 Eh
Thermal correction to Gibbs Free Energy 0.132322 Eh
Sum of electronic and zero-point Energies -1056.220678 Eh
Sum of electronic and thermal Energies -1056.206998 Eh
Sum of electronic and thermal Enthalpies -1056.206054 Eh
Sum of electronic and thermal Free Energies -1056.262889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8190 3.1890 -0.3344 7.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9262 -98.8939 -95.9042 8.2377 -1.0200 0.5538

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