GENERAL INFO

Title: 000158188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -1522.57566897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7969 -0.7105 0.3707 3.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1094 -126.1157 -137.8818 7.1083 -2.6461 -4.1448

JOB |

Energies

Energy Value Units
SCF Done: -1522.57567970 Eh
Zero-point correction 0.255803 Eh
Thermal correction to Energy 0.274803 Eh
Thermal correction to Enthalpy 0.275747 Eh
Thermal correction to Gibbs Free Energy 0.201361 Eh
Sum of electronic and zero-point Energies -1522.319877 Eh
Sum of electronic and thermal Energies -1522.300877 Eh
Sum of electronic and thermal Enthalpies -1522.299933 Eh
Sum of electronic and thermal Free Energies -1522.374319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7963 -0.8001 0.0855 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1155 -124.1666 -139.1800 8.9650 -0.0995 0.0277

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