GENERAL INFO

Title: 000099686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2 S 1
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: -1197.62286320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -0.0135 7.1028 7.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5997 -103.9805 -127.6046 -20.6061 0.0368 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -1197.62290345 Eh
Zero-point correction 0.231344 Eh
Thermal correction to Energy 0.248689 Eh
Thermal correction to Enthalpy 0.249633 Eh
Thermal correction to Gibbs Free Energy 0.184643 Eh
Sum of electronic and zero-point Energies -1197.391559 Eh
Sum of electronic and thermal Energies -1197.374215 Eh
Sum of electronic and thermal Enthalpies -1197.373270 Eh
Sum of electronic and thermal Free Energies -1197.438260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 7.1026 0.0105 7.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4995 -126.4855 -108.0804 0.0281 17.5480 -0.0186

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