GENERAL INFO

Title: 000002459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 3 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: -1350.25850368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 4.0059 2.1522 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1816 -93.9869 -95.9869 -2.7605 3.1648 3.7321

JOB |

Energies

Energy Value Units
SCF Done: -1350.25853936 Eh
Zero-point correction 0.194543 Eh
Thermal correction to Energy 0.210954 Eh
Thermal correction to Enthalpy 0.211898 Eh
Thermal correction to Gibbs Free Energy 0.148819 Eh
Sum of electronic and zero-point Energies -1350.063996 Eh
Sum of electronic and thermal Energies -1350.047586 Eh
Sum of electronic and thermal Enthalpies -1350.046642 Eh
Sum of electronic and thermal Free Energies -1350.109721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1864 -3.1231 -3.3712 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8791 -94.3128 -93.8953 2.9933 -2.1403 4.5510

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