GENERAL INFO

Title: 000075122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 2 S 3
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: -1804.42068415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2109 -3.7013 2.4061 5.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1856 -112.4513 -122.9063 10.8156 -9.3142 0.4445

JOB |

Energies

Energy Value Units
SCF Done: -1804.42063590 Eh
Zero-point correction 0.222061 Eh
Thermal correction to Energy 0.240832 Eh
Thermal correction to Enthalpy 0.241777 Eh
Thermal correction to Gibbs Free Energy 0.170759 Eh
Sum of electronic and zero-point Energies -1804.198575 Eh
Sum of electronic and thermal Energies -1804.179804 Eh
Sum of electronic and thermal Enthalpies -1804.178859 Eh
Sum of electronic and thermal Free Energies -1804.249877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 4.0057 -1.1719 5.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3489 -110.7499 -121.6477 -12.1832 5.4173 2.8220

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