GENERAL INFO

Title: 000101398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1 S 1
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: -1198.55745221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 4.8555 -2.1414 5.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3900 -121.9120 -129.7283 4.3142 -3.6087 -3.7626

JOB |

Energies

Energy Value Units
SCF Done: -1198.55749239 Eh
Zero-point correction 0.239061 Eh
Thermal correction to Energy 0.255638 Eh
Thermal correction to Enthalpy 0.256582 Eh
Thermal correction to Gibbs Free Energy 0.192799 Eh
Sum of electronic and zero-point Energies -1198.318431 Eh
Sum of electronic and thermal Energies -1198.301855 Eh
Sum of electronic and thermal Enthalpies -1198.300911 Eh
Sum of electronic and thermal Free Energies -1198.364694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 -5.3064 -0.0007 5.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2358 -121.2333 -131.2899 -5.1432 0.0099 0.0341

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