GENERAL INFO

Title: 000246022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2OS
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: -1160.51940951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6723 -7.8170 -3.0395 9.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8460 -127.1199 -114.8086 -9.9807 -3.6745 -5.9476

JOB |

Energies

Energy Value Units
SCF Done: -1160.51941453 Eh
Zero-point correction 0.232713 Eh
Thermal correction to Energy 0.248931 Eh
Thermal correction to Enthalpy 0.249875 Eh
Thermal correction to Gibbs Free Energy 0.187172 Eh
Sum of electronic and zero-point Energies -1160.286702 Eh
Sum of electronic and thermal Energies -1160.270484 Eh
Sum of electronic and thermal Enthalpies -1160.269539 Eh
Sum of electronic and thermal Free Energies -1160.332243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2183 8.0493 0.3857 9.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7035 -125.6770 -112.4579 -12.0048 -0.3350 -1.0619

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