GENERAL INFO

Title: 000217756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2OS
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: -894.125089034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -0.4914 -0.1995 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4380 -97.8426 -77.1002 1.7611 -0.1964 0.6606

JOB |

Energies

Energy Value Units
SCF Done: -894.125059541 Eh
Zero-point correction 0.193136 Eh
Thermal correction to Energy 0.204835 Eh
Thermal correction to Enthalpy 0.205779 Eh
Thermal correction to Gibbs Free Energy 0.155648 Eh
Sum of electronic and zero-point Energies -893.931923 Eh
Sum of electronic and thermal Energies -893.920225 Eh
Sum of electronic and thermal Enthalpies -893.919280 Eh
Sum of electronic and thermal Free Energies -893.969412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 0.6633 0.2063 1.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1692 -96.2755 -77.1476 -6.8593 0.2728 1.0920

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