GENERAL INFO

Title: 000238328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2S
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: -972.340463207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2564 -1.8389 1.1529 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2293 -97.5488 -94.7080 -5.5404 -2.9462 -1.1492

JOB |

Energies

Energy Value Units
SCF Done: -972.340478647 Eh
Zero-point correction 0.233304 Eh
Thermal correction to Energy 0.247560 Eh
Thermal correction to Enthalpy 0.248505 Eh
Thermal correction to Gibbs Free Energy 0.188220 Eh
Sum of electronic and zero-point Energies -972.107175 Eh
Sum of electronic and thermal Energies -972.092918 Eh
Sum of electronic and thermal Enthalpies -972.091974 Eh
Sum of electronic and thermal Free Energies -972.152259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2876 0.4889 -2.0810 3.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6179 -95.1342 -96.8220 4.4220 5.1971 -1.9006

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