GENERAL INFO

Title: 000198837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 1 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: -1138.38385212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5502 -8.2784 3.0039 9.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1862 -111.8863 -115.2356 5.4783 -12.0438 1.0484

JOB |

Energies

Energy Value Units
SCF Done: -1138.38383084 Eh
Zero-point correction 0.212703 Eh
Thermal correction to Energy 0.228306 Eh
Thermal correction to Enthalpy 0.229250 Eh
Thermal correction to Gibbs Free Energy 0.168328 Eh
Sum of electronic and zero-point Energies -1138.171128 Eh
Sum of electronic and thermal Energies -1138.155525 Eh
Sum of electronic and thermal Enthalpies -1138.154581 Eh
Sum of electronic and thermal Free Energies -1138.215502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7129 8.6317 1.2416 9.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6886 -111.3707 -115.0824 4.0510 9.4597 -1.2729

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