GENERAL INFO

Title: 000030486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -611.441817702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2412 0.5397 -0.1308 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0572 -46.3855 -44.7927 2.2785 -6.6976 3.4919

JOB |

Energies

Energy Value Units
SCF Done: -611.441804973 Eh
Zero-point correction 0.146000 Eh
Thermal correction to Energy 0.154836 Eh
Thermal correction to Enthalpy 0.155780 Eh
Thermal correction to Gibbs Free Energy 0.112117 Eh
Sum of electronic and zero-point Energies -611.295805 Eh
Sum of electronic and thermal Energies -611.286969 Eh
Sum of electronic and thermal Enthalpies -611.286025 Eh
Sum of electronic and thermal Free Energies -611.329687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2330 -0.5668 -0.1516 2.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7018 -45.4857 -45.9767 1.3724 7.1671 -3.4767

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