GENERAL INFO

Title: 000136377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -648.284407833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1298 0.0714 0.0079 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9272 -50.8148 -50.6396 -3.2123 -0.4838 -0.0912

JOB |

Energies

Energy Value Units
SCF Done: -648.284415167 Eh
Zero-point correction 0.129131 Eh
Thermal correction to Energy 0.138377 Eh
Thermal correction to Enthalpy 0.139321 Eh
Thermal correction to Gibbs Free Energy 0.092740 Eh
Sum of electronic and zero-point Energies -648.155284 Eh
Sum of electronic and thermal Energies -648.146039 Eh
Sum of electronic and thermal Enthalpies -648.145094 Eh
Sum of electronic and thermal Free Energies -648.191675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1229 -0.1365 -0.2413 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0534 -51.1270 -50.7497 -4.3189 -1.4627 -0.3295

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