GENERAL INFO

Title: 000274075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2S
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: -1467.37099761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 -3.0759 4.2483 6.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8910 -158.0006 -154.7692 2.4473 -10.0249 14.4121

JOB |

Energies

Energy Value Units
SCF Done: -1467.37096117 Eh
Zero-point correction 0.334979 Eh
Thermal correction to Energy 0.358059 Eh
Thermal correction to Enthalpy 0.359004 Eh
Thermal correction to Gibbs Free Energy 0.280988 Eh
Sum of electronic and zero-point Energies -1467.035983 Eh
Sum of electronic and thermal Energies -1467.012902 Eh
Sum of electronic and thermal Enthalpies -1467.011958 Eh
Sum of electronic and thermal Free Energies -1467.089973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7541 2.7777 3.8195 6.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3561 -158.1933 -150.5159 5.3155 11.5850 -10.3384

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