GENERAL INFO

Title: 000067164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -610.250319352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 0.0011 -0.2490 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7820 -39.3655 -47.2127 -0.0035 -2.1786 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -610.250317000 Eh
Zero-point correction 0.128720 Eh
Thermal correction to Energy 0.134875 Eh
Thermal correction to Enthalpy 0.135819 Eh
Thermal correction to Gibbs Free Energy 0.098921 Eh
Sum of electronic and zero-point Energies -610.121597 Eh
Sum of electronic and thermal Energies -610.115442 Eh
Sum of electronic and thermal Enthalpies -610.114498 Eh
Sum of electronic and thermal Free Energies -610.151396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3474 0.0000 -0.3035 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7845 -39.3656 -47.1463 -0.0001 -2.1234 0.0000

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