GENERAL INFO

Title: 000273583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2OS
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: -1046.32751384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2177 -1.4549 1.4497 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1769 -91.5638 -98.0151 -2.4034 -5.8451 -0.8742

JOB |

Energies

Energy Value Units
SCF Done: -1046.32751355 Eh
Zero-point correction 0.214138 Eh
Thermal correction to Energy 0.229091 Eh
Thermal correction to Enthalpy 0.230035 Eh
Thermal correction to Gibbs Free Energy 0.168633 Eh
Sum of electronic and zero-point Energies -1046.113375 Eh
Sum of electronic and thermal Energies -1046.098423 Eh
Sum of electronic and thermal Enthalpies -1046.097479 Eh
Sum of electronic and thermal Free Energies -1046.158881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 0.9153 -1.4272 5.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0173 -92.8902 -96.2983 3.3702 2.8913 -1.8977

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