GENERAL INFO

Title: 000062725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.609953123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 0.7902 -0.3830 0.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2132 -64.5142 -63.1892 1.8549 4.0261 1.6110

JOB |

Energies

Energy Value Units
SCF Done: -725.609940257 Eh
Zero-point correction 0.164522 Eh
Thermal correction to Energy 0.174331 Eh
Thermal correction to Enthalpy 0.175276 Eh
Thermal correction to Gibbs Free Energy 0.128221 Eh
Sum of electronic and zero-point Energies -725.445418 Eh
Sum of electronic and thermal Energies -725.435609 Eh
Sum of electronic and thermal Enthalpies -725.434665 Eh
Sum of electronic and thermal Free Energies -725.481719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -0.8736 -0.1590 0.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2933 -65.3408 -62.5805 1.6651 -4.1568 -1.4580

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