GENERAL INFO

Title: 000264804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NS2
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: -1203.29947267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -0.0087 1.8665 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9032 -93.1586 -89.8391 0.0838 4.0405 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -1203.29953292 Eh
Zero-point correction 0.249874 Eh
Thermal correction to Energy 0.262308 Eh
Thermal correction to Enthalpy 0.263253 Eh
Thermal correction to Gibbs Free Energy 0.209677 Eh
Sum of electronic and zero-point Energies -1203.049659 Eh
Sum of electronic and thermal Energies -1203.037224 Eh
Sum of electronic and thermal Enthalpies -1203.036280 Eh
Sum of electronic and thermal Free Energies -1203.089856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4118 -0.0262 1.8116 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1926 -93.1594 -89.1690 -0.0560 3.3470 -0.0621

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