GENERAL INFO

Title: 000207276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NS
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: -725.613880213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0866 0.1366 -0.2297 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5490 -59.7372 -63.5215 -3.7081 0.6239 -1.2249

JOB |

Energies

Energy Value Units
SCF Done: -725.613894608 Eh
Zero-point correction 0.164201 Eh
Thermal correction to Energy 0.174476 Eh
Thermal correction to Enthalpy 0.175420 Eh
Thermal correction to Gibbs Free Energy 0.127245 Eh
Sum of electronic and zero-point Energies -725.449693 Eh
Sum of electronic and thermal Energies -725.439418 Eh
Sum of electronic and thermal Enthalpies -725.438474 Eh
Sum of electronic and thermal Free Energies -725.486649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.1675 0.2700 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8143 -59.4277 -63.7624 4.0443 0.1309 0.8585

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