GENERAL INFO

Title: 000037985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25198
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: -610.224695782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3463 0.8932 -1.3080 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1053 -39.3151 -43.3937 -0.8064 -0.9966 -1.6685

JOB |

Energies

Energy Value Units
SCF Done: -610.224710009 Eh
Zero-point correction 0.123793 Eh
Thermal correction to Energy 0.131223 Eh
Thermal correction to Enthalpy 0.132167 Eh
Thermal correction to Gibbs Free Energy 0.092432 Eh
Sum of electronic and zero-point Energies -610.100917 Eh
Sum of electronic and thermal Energies -610.093487 Eh
Sum of electronic and thermal Enthalpies -610.092543 Eh
Sum of electronic and thermal Free Energies -610.132278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 -1.1033 1.2106 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5693 -39.8730 -43.6398 2.3330 1.8015 -1.7172

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