GENERAL INFO

Title: 000056036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 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: -949.359011302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6245 -1.8413 -0.4492 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0731 -84.2233 -85.7564 -15.2456 -2.6631 -2.1520

JOB |

Energies

Energy Value Units
SCF Done: -949.359016378 Eh
Zero-point correction 0.205392 Eh
Thermal correction to Energy 0.219242 Eh
Thermal correction to Enthalpy 0.220187 Eh
Thermal correction to Gibbs Free Energy 0.163121 Eh
Sum of electronic and zero-point Energies -949.153624 Eh
Sum of electronic and thermal Energies -949.139774 Eh
Sum of electronic and thermal Enthalpies -949.138830 Eh
Sum of electronic and thermal Free Energies -949.195895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 -1.9493 0.3796 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0363 -83.8600 -86.0009 14.7448 -2.7021 2.6191

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