GENERAL INFO

Title: 000177848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1023.04475749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4276 -2.1160 0.7595 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2893 -59.8783 -59.6853 1.8835 -1.3591 -0.8266

JOB |

Energies

Energy Value Units
SCF Done: -1023.04471763 Eh
Zero-point correction 0.094023 Eh
Thermal correction to Energy 0.101971 Eh
Thermal correction to Enthalpy 0.102916 Eh
Thermal correction to Gibbs Free Energy 0.061066 Eh
Sum of electronic and zero-point Energies -1022.950694 Eh
Sum of electronic and thermal Energies -1022.942746 Eh
Sum of electronic and thermal Enthalpies -1022.941802 Eh
Sum of electronic and thermal Free Energies -1022.983652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2850 2.1538 0.8965 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7901 -60.4363 -59.0118 0.0767 2.8865 0.7976

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