GENERAL INFO

Title: 000123938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 5 S 1
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: -1195.92030194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1145 -1.5113 2.9135 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0143 -103.6649 -96.5770 2.9964 -7.1437 -9.7439

JOB |

Energies

Energy Value Units
SCF Done: -1195.92032120 Eh
Zero-point correction 0.227109 Eh
Thermal correction to Energy 0.245954 Eh
Thermal correction to Enthalpy 0.246898 Eh
Thermal correction to Gibbs Free Energy 0.175879 Eh
Sum of electronic and zero-point Energies -1195.693213 Eh
Sum of electronic and thermal Energies -1195.674367 Eh
Sum of electronic and thermal Enthalpies -1195.673423 Eh
Sum of electronic and thermal Free Energies -1195.744442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 3.2469 0.4316 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4859 -90.4271 -109.3560 -5.6865 -1.3217 4.2554

Report data Creative Commons License
This HTML file Creative Commons License