GENERAL INFO

Title: 000076337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -724.435833649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 -1.5468 1.6528 2.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8647 -51.8383 -65.8427 -0.2701 2.2222 -1.7785

JOB |

Energies

Energy Value Units
SCF Done: -724.435839152 Eh
Zero-point correction 0.143486 Eh
Thermal correction to Energy 0.152765 Eh
Thermal correction to Enthalpy 0.153709 Eh
Thermal correction to Gibbs Free Energy 0.108988 Eh
Sum of electronic and zero-point Energies -724.292354 Eh
Sum of electronic and thermal Energies -724.283075 Eh
Sum of electronic and thermal Enthalpies -724.282130 Eh
Sum of electronic and thermal Free Energies -724.326851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 1.8655 1.2802 2.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9955 -51.4643 -65.5467 -0.5714 -2.0992 -1.2456

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