GENERAL INFO

Title: 000097806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 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: -1258.15663673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1487 1.0752 -4.1236 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2237 -111.9999 -116.7615 6.6511 -8.3360 -0.0984

JOB |

Energies

Energy Value Units
SCF Done: -1258.15662241 Eh
Zero-point correction 0.283096 Eh
Thermal correction to Energy 0.303471 Eh
Thermal correction to Enthalpy 0.304415 Eh
Thermal correction to Gibbs Free Energy 0.228929 Eh
Sum of electronic and zero-point Energies -1257.873527 Eh
Sum of electronic and thermal Energies -1257.853151 Eh
Sum of electronic and thermal Enthalpies -1257.852207 Eh
Sum of electronic and thermal Free Energies -1257.927694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0102 -0.0741 4.2955 4.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4212 -112.6549 -116.2001 -4.5586 8.0413 -1.5531

Report data Creative Commons License
This HTML file Creative Commons License