GENERAL INFO

Title: 000202614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 1 S 2
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: -1541.26309575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3308 1.3798 -0.4720 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5455 -135.3498 -131.8021 3.4546 -1.7436 5.7006

JOB |

Energies

Energy Value Units
SCF Done: -1541.26318139 Eh
Zero-point correction 0.224122 Eh
Thermal correction to Energy 0.241028 Eh
Thermal correction to Enthalpy 0.241972 Eh
Thermal correction to Gibbs Free Energy 0.176997 Eh
Sum of electronic and zero-point Energies -1541.039060 Eh
Sum of electronic and thermal Energies -1541.022153 Eh
Sum of electronic and thermal Enthalpies -1541.021209 Eh
Sum of electronic and thermal Free Energies -1541.086184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3841 -1.3588 0.1809 2.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3246 -136.1091 -129.8195 -4.3827 1.5560 4.4298

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