GENERAL INFO

Title: 000021181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1012.82320207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 -2.6934 1.0115 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4260 -87.3837 -108.1691 -5.2284 8.4689 1.4231

JOB |

Energies

Energy Value Units
SCF Done: -1012.82321937 Eh
Zero-point correction 0.282781 Eh
Thermal correction to Energy 0.299941 Eh
Thermal correction to Enthalpy 0.300885 Eh
Thermal correction to Gibbs Free Energy 0.236330 Eh
Sum of electronic and zero-point Energies -1012.540438 Eh
Sum of electronic and thermal Energies -1012.523278 Eh
Sum of electronic and thermal Enthalpies -1012.522334 Eh
Sum of electronic and thermal Free Energies -1012.586890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 2.6740 -0.8077 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6002 -84.7428 -108.0282 3.1287 -8.2585 1.5175

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