GENERAL INFO

Title: 000005139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 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: -626.293244957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2290 -0.8422 -0.2795 1.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3733 -42.6407 -48.0039 -8.7496 1.2242 1.2553

JOB |

Energies

Energy Value Units
SCF Done: -626.293225221 Eh
Zero-point correction 0.113307 Eh
Thermal correction to Energy 0.121507 Eh
Thermal correction to Enthalpy 0.122451 Eh
Thermal correction to Gibbs Free Energy 0.079822 Eh
Sum of electronic and zero-point Energies -626.179918 Eh
Sum of electronic and thermal Energies -626.171718 Eh
Sum of electronic and thermal Enthalpies -626.170774 Eh
Sum of electronic and thermal Free Energies -626.213403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -0.7855 0.5672 1.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6598 -44.9726 -47.0716 8.8177 -1.2673 -1.8990

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