GENERAL INFO

Title: 000130559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2 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: -1061.16094902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6225 0.7605 -5.4010 7.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0349 -91.2592 -100.1507 -10.5553 -14.2504 -1.2239

JOB |

Energies

Energy Value Units
SCF Done: -1061.16096331 Eh
Zero-point correction 0.189585 Eh
Thermal correction to Energy 0.205586 Eh
Thermal correction to Enthalpy 0.206530 Eh
Thermal correction to Gibbs Free Energy 0.145423 Eh
Sum of electronic and zero-point Energies -1060.971379 Eh
Sum of electronic and thermal Energies -1060.955378 Eh
Sum of electronic and thermal Enthalpies -1060.954433 Eh
Sum of electronic and thermal Free Energies -1061.015541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6138 0.9095 5.3853 7.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8967 -91.9864 -100.5370 10.6772 -13.1846 1.3900

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