GENERAL INFO

Title: 000075846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1290.63798002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 -1.0863 1.2293 1.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8147 -94.8145 -96.0926 8.5235 7.2019 8.3669

JOB |

Energies

Energy Value Units
SCF Done: -1290.63792649 Eh
Zero-point correction 0.156030 Eh
Thermal correction to Energy 0.168646 Eh
Thermal correction to Enthalpy 0.169590 Eh
Thermal correction to Gibbs Free Energy 0.111609 Eh
Sum of electronic and zero-point Energies -1290.481897 Eh
Sum of electronic and thermal Energies -1290.469280 Eh
Sum of electronic and thermal Enthalpies -1290.468336 Eh
Sum of electronic and thermal Free Energies -1290.526317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 1.6410 -0.0075 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9376 -104.8991 -89.9605 -0.1633 -13.3822 0.1098

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