GENERAL INFO

Title: 000161291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1252.57276966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4853 2.8838 0.0147 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6165 -90.2838 -84.1236 3.6196 0.0481 0.0807

JOB |

Energies

Energy Value Units
SCF Done: -1252.57277707 Eh
Zero-point correction 0.149865 Eh
Thermal correction to Energy 0.160562 Eh
Thermal correction to Enthalpy 0.161506 Eh
Thermal correction to Gibbs Free Energy 0.112209 Eh
Sum of electronic and zero-point Energies -1252.422913 Eh
Sum of electronic and thermal Energies -1252.412215 Eh
Sum of electronic and thermal Enthalpies -1252.411271 Eh
Sum of electronic and thermal Free Energies -1252.460568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6742 2.2528 -0.0260 8.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8901 -89.3488 -84.1280 -0.1617 -0.0022 0.1702

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