GENERAL INFO

Title: 000059898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37460
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: -1197.60151961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6916 3.1887 1.0805 3.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6330 -116.5503 -121.2716 -7.8057 -4.3930 2.1584

JOB |

Energies

Energy Value Units
SCF Done: -1197.60147965 Eh
Zero-point correction 0.229384 Eh
Thermal correction to Energy 0.246904 Eh
Thermal correction to Enthalpy 0.247848 Eh
Thermal correction to Gibbs Free Energy 0.181313 Eh
Sum of electronic and zero-point Energies -1197.372096 Eh
Sum of electronic and thermal Energies -1197.354576 Eh
Sum of electronic and thermal Enthalpies -1197.353632 Eh
Sum of electronic and thermal Free Energies -1197.420167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 3.3728 0.0972 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1606 -114.5627 -122.1429 -8.3445 -0.6637 0.1728

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