GENERAL INFO

Title: 000038062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1331.68879723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1227 -1.6802 0.4201 5.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4969 -78.2833 -96.7955 -10.2324 -2.1181 1.7469

JOB |

Energies

Energy Value Units
SCF Done: -1331.68881515 Eh
Zero-point correction 0.235228 Eh
Thermal correction to Energy 0.250666 Eh
Thermal correction to Enthalpy 0.251611 Eh
Thermal correction to Gibbs Free Energy 0.190822 Eh
Sum of electronic and zero-point Energies -1331.453588 Eh
Sum of electronic and thermal Energies -1331.438149 Eh
Sum of electronic and thermal Enthalpies -1331.437205 Eh
Sum of electronic and thermal Free Energies -1331.497993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1571 3.0131 0.2035 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0048 -76.1749 -96.9869 -12.1035 1.5423 0.5249

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