GENERAL INFO

Title: 000220691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NOS2
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: -1201.14081910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6279 -3.6555 1.8823 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0148 -84.2818 -89.0973 -4.6024 -9.8450 3.2115

JOB |

Energies

Energy Value Units
SCF Done: -1201.14086376 Eh
Zero-point correction 0.215181 Eh
Thermal correction to Energy 0.229652 Eh
Thermal correction to Enthalpy 0.230596 Eh
Thermal correction to Gibbs Free Energy 0.172131 Eh
Sum of electronic and zero-point Energies -1200.925683 Eh
Sum of electronic and thermal Energies -1200.911212 Eh
Sum of electronic and thermal Enthalpies -1200.910267 Eh
Sum of electronic and thermal Free Energies -1200.968733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5111 3.3888 0.0388 4.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3533 -86.1380 -86.7442 -2.5343 9.9626 0.7166

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