GENERAL INFO

Title: 000174223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3 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: -1670.56962813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7894 -1.5229 0.5815 7.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3140 -122.0506 -150.3774 -21.0800 2.0531 0.5914

JOB |

Energies

Energy Value Units
SCF Done: -1670.56960257 Eh
Zero-point correction 0.232299 Eh
Thermal correction to Energy 0.252832 Eh
Thermal correction to Enthalpy 0.253776 Eh
Thermal correction to Gibbs Free Energy 0.181885 Eh
Sum of electronic and zero-point Energies -1670.337303 Eh
Sum of electronic and thermal Energies -1670.316771 Eh
Sum of electronic and thermal Enthalpies -1670.315826 Eh
Sum of electronic and thermal Free Energies -1670.387717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8594 1.1471 0.5005 7.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2027 -119.4573 -150.2361 -20.2949 -0.9151 -1.6977

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