GENERAL INFO

Title: 000207096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 1 S 2
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: -1255.20106169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8512 0.0262 0.9435 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0853 -87.3244 -89.6138 -16.1305 -5.4601 0.5538

JOB |

Energies

Energy Value Units
SCF Done: -1255.20105228 Eh
Zero-point correction 0.209827 Eh
Thermal correction to Energy 0.223414 Eh
Thermal correction to Enthalpy 0.224358 Eh
Thermal correction to Gibbs Free Energy 0.167855 Eh
Sum of electronic and zero-point Energies -1254.991225 Eh
Sum of electronic and thermal Energies -1254.977638 Eh
Sum of electronic and thermal Enthalpies -1254.976694 Eh
Sum of electronic and thermal Free Energies -1255.033197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8655 -0.3146 0.8444 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2133 -86.1686 -89.7899 -16.7199 2.7380 0.2609

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