GENERAL INFO

Title: 000219104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2S2
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: -1178.88590494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 1.9180 -1.2895 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7561 -83.6391 -84.1951 -1.0773 7.4155 1.7127

JOB |

Energies

Energy Value Units
SCF Done: -1178.88595581 Eh
Zero-point correction 0.182764 Eh
Thermal correction to Energy 0.195792 Eh
Thermal correction to Enthalpy 0.196736 Eh
Thermal correction to Gibbs Free Energy 0.141321 Eh
Sum of electronic and zero-point Energies -1178.703192 Eh
Sum of electronic and thermal Energies -1178.690164 Eh
Sum of electronic and thermal Enthalpies -1178.689220 Eh
Sum of electronic and thermal Free Energies -1178.744635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8525 1.7079 -1.6638 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3048 -81.9954 -82.7354 -0.9565 9.5884 0.8793

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