GENERAL INFO

Title: 000202285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -572.180657632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1998 -1.0448 0.6234 1.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0622 -40.1145 -40.6448 -5.2310 -2.7115 -1.6965

JOB |

Energies

Energy Value Units
SCF Done: -572.180652232 Eh
Zero-point correction 0.117550 Eh
Thermal correction to Energy 0.125060 Eh
Thermal correction to Enthalpy 0.126005 Eh
Thermal correction to Gibbs Free Energy 0.085735 Eh
Sum of electronic and zero-point Energies -572.063103 Eh
Sum of electronic and thermal Energies -572.055592 Eh
Sum of electronic and thermal Enthalpies -572.054648 Eh
Sum of electronic and thermal Free Energies -572.094917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2044 1.0607 -0.5865 1.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0932 -39.7743 -40.8229 4.5828 3.1453 -1.5725

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