GENERAL INFO

Title: 000070224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1313.20335097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2024 0.5746 2.5905 8.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7201 -92.8951 -88.3149 1.7663 8.4377 1.1475

JOB |

Energies

Energy Value Units
SCF Done: -1313.20333681 Eh
Zero-point correction 0.211302 Eh
Thermal correction to Energy 0.228829 Eh
Thermal correction to Enthalpy 0.229774 Eh
Thermal correction to Gibbs Free Energy 0.163478 Eh
Sum of electronic and zero-point Energies -1312.992034 Eh
Sum of electronic and thermal Energies -1312.974507 Eh
Sum of electronic and thermal Enthalpies -1312.973563 Eh
Sum of electronic and thermal Free Energies -1313.039859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2048 0.8460 2.5076 8.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7836 -91.9013 -88.8513 0.9189 7.0237 2.5267

Report data Creative Commons License
This HTML file Creative Commons License