GENERAL INFO

Title: 000056809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 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: -1729.09554236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9549 -6.4510 -1.5980 7.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3577 -160.8068 -157.4092 3.0349 1.4764 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -1729.09556784 Eh
Zero-point correction 0.288080 Eh
Thermal correction to Energy 0.309721 Eh
Thermal correction to Enthalpy 0.310665 Eh
Thermal correction to Gibbs Free Energy 0.233562 Eh
Sum of electronic and zero-point Energies -1728.807487 Eh
Sum of electronic and thermal Energies -1728.785847 Eh
Sum of electronic and thermal Enthalpies -1728.784903 Eh
Sum of electronic and thermal Free Energies -1728.862006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2790 7.0919 0.9878 7.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5884 -157.5440 -157.3512 -1.5072 -1.8318 0.1316

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