GENERAL INFO

Title: 000275661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2S2
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: -1177.68422349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9359 5.4923 -0.8942 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0932 -85.1639 -79.2085 -9.5623 -3.9087 -0.7163

JOB |

Energies

Energy Value Units
SCF Done: -1177.68418532 Eh
Zero-point correction 0.161273 Eh
Thermal correction to Energy 0.173283 Eh
Thermal correction to Enthalpy 0.174228 Eh
Thermal correction to Gibbs Free Energy 0.121781 Eh
Sum of electronic and zero-point Energies -1177.522913 Eh
Sum of electronic and thermal Energies -1177.510902 Eh
Sum of electronic and thermal Enthalpies -1177.509958 Eh
Sum of electronic and thermal Free Energies -1177.562404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1617 -5.2754 -1.1438 6.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0677 -83.3331 -79.0629 -9.8131 3.1693 0.2758

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