GENERAL INFO

Title: 000220687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133242
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: -1160.50498082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4857 3.2708 -1.0505 4.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0366 -121.1875 -114.8193 3.5905 -4.3274 4.1376

JOB |

Energies

Energy Value Units
SCF Done: -1160.50502839 Eh
Zero-point correction 0.231767 Eh
Thermal correction to Energy 0.248070 Eh
Thermal correction to Enthalpy 0.249014 Eh
Thermal correction to Gibbs Free Energy 0.185712 Eh
Sum of electronic and zero-point Energies -1160.273262 Eh
Sum of electronic and thermal Energies -1160.256958 Eh
Sum of electronic and thermal Enthalpies -1160.256014 Eh
Sum of electronic and thermal Free Energies -1160.319317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3564 -3.4769 0.5867 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6752 -122.7358 -113.6472 -3.1035 2.7650 2.5865

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