GENERAL INFO

Title: 000268520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164352
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: -1160.50782888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 -2.1711 -4.3438 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7817 -87.3913 -125.1680 -1.1070 4.3898 10.4109

JOB |

Energies

Energy Value Units
SCF Done: -1160.50783539 Eh
Zero-point correction 0.232820 Eh
Thermal correction to Energy 0.248973 Eh
Thermal correction to Enthalpy 0.249917 Eh
Thermal correction to Gibbs Free Energy 0.187630 Eh
Sum of electronic and zero-point Energies -1160.275016 Eh
Sum of electronic and thermal Energies -1160.258862 Eh
Sum of electronic and thermal Enthalpies -1160.257918 Eh
Sum of electronic and thermal Free Energies -1160.320206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 2.2967 -4.3025 4.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5899 -87.5541 -126.6743 0.6747 -4.6797 -8.3972

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