GENERAL INFO

Title: 000263626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS
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: -687.569115235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9178 0.1115 0.0258 0.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7484 -58.9212 -60.3033 -0.7882 0.2501 2.8095

JOB |

Energies

Energy Value Units
SCF Done: -687.569124354 Eh
Zero-point correction 0.158943 Eh
Thermal correction to Energy 0.168272 Eh
Thermal correction to Enthalpy 0.169216 Eh
Thermal correction to Gibbs Free Energy 0.124912 Eh
Sum of electronic and zero-point Energies -687.410181 Eh
Sum of electronic and thermal Energies -687.400852 Eh
Sum of electronic and thermal Enthalpies -687.399908 Eh
Sum of electronic and thermal Free Energies -687.444212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 -0.1690 0.0187 0.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8177 -59.7442 -59.5675 -0.1372 0.0986 -2.9321

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