GENERAL INFO

Title: 000079115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 S 1
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: -437.191881733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 0.0014 -0.0002 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2166 -19.7407 -20.0851 0.0011 -0.0002 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -437.191881247 Eh
Zero-point correction 0.024355 Eh
Thermal correction to Energy 0.027299 Eh
Thermal correction to Enthalpy 0.028243 Eh
Thermal correction to Gibbs Free Energy 0.001312 Eh
Sum of electronic and zero-point Energies -437.167527 Eh
Sum of electronic and thermal Energies -437.164583 Eh
Sum of electronic and thermal Enthalpies -437.163638 Eh
Sum of electronic and thermal Free Energies -437.190569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8777 0.0000 0.0019 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3873 -20.0885 -19.7373 0.0000 -0.0021 0.0000

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