GENERAL INFO

Title: 000269657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163459
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: -894.123147754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1189 6.1985 0.9641 6.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0510 -83.0183 -80.6572 -10.8877 -2.0992 -1.9580

JOB |

Energies

Energy Value Units
SCF Done: -894.123163458 Eh
Zero-point correction 0.189700 Eh
Thermal correction to Energy 0.203706 Eh
Thermal correction to Enthalpy 0.204650 Eh
Thermal correction to Gibbs Free Energy 0.145823 Eh
Sum of electronic and zero-point Energies -893.933463 Eh
Sum of electronic and thermal Energies -893.919457 Eh
Sum of electronic and thermal Enthalpies -893.918513 Eh
Sum of electronic and thermal Free Energies -893.977341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2405 -6.2693 0.0124 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4825 -86.2796 -80.1305 -12.3850 0.0031 0.0029

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