GENERAL INFO

Title: 000218566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2S
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: -857.014845865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9513 -3.1778 -1.5769 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1306 -83.7957 -79.0211 10.6634 -0.8199 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -857.014776842 Eh
Zero-point correction 0.194415 Eh
Thermal correction to Energy 0.206607 Eh
Thermal correction to Enthalpy 0.207551 Eh
Thermal correction to Gibbs Free Energy 0.154522 Eh
Sum of electronic and zero-point Energies -856.820362 Eh
Sum of electronic and thermal Energies -856.808170 Eh
Sum of electronic and thermal Enthalpies -856.807226 Eh
Sum of electronic and thermal Free Energies -856.860255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 3.1182 -1.0117 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8063 -78.7396 -78.7727 11.9404 2.7575 -1.2881

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