GENERAL INFO

Title: 000213675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2S2
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: -1257.34900082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0916 0.7090 0.2675 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6665 -92.3601 -94.4963 4.9350 1.5634 -0.6354

JOB |

Energies

Energy Value Units
SCF Done: -1257.34891965 Eh
Zero-point correction 0.237504 Eh
Thermal correction to Energy 0.252235 Eh
Thermal correction to Enthalpy 0.253180 Eh
Thermal correction to Gibbs Free Energy 0.194636 Eh
Sum of electronic and zero-point Energies -1257.111416 Eh
Sum of electronic and thermal Energies -1257.096684 Eh
Sum of electronic and thermal Enthalpies -1257.095740 Eh
Sum of electronic and thermal Free Energies -1257.154283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0735 -0.8102 0.2594 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0031 -92.6574 -94.5068 5.0136 -1.4294 0.4903

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