GENERAL INFO

Title: 000006058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 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: -532.938409188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7515 -0.5674 -0.5118 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3568 -33.1893 -33.5324 -5.6925 1.9589 1.3500

JOB |

Energies

Energy Value Units
SCF Done: -532.938400728 Eh
Zero-point correction 0.089610 Eh
Thermal correction to Energy 0.096096 Eh
Thermal correction to Enthalpy 0.097041 Eh
Thermal correction to Gibbs Free Energy 0.059617 Eh
Sum of electronic and zero-point Energies -532.848791 Eh
Sum of electronic and thermal Energies -532.842304 Eh
Sum of electronic and thermal Enthalpies -532.841360 Eh
Sum of electronic and thermal Free Energies -532.878784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7674 0.5752 0.4441 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7495 -33.1019 -33.7799 5.3309 -2.0505 1.4893

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