GENERAL INFO

Title: 000014604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1180.65825758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3051 -3.4522 4.4441 6.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6455 -107.3222 -118.1555 -1.4969 -15.5318 0.6781

JOB |

Energies

Energy Value Units
SCF Done: -1180.65831481 Eh
Zero-point correction 0.245616 Eh
Thermal correction to Energy 0.264240 Eh
Thermal correction to Enthalpy 0.265184 Eh
Thermal correction to Gibbs Free Energy 0.197448 Eh
Sum of electronic and zero-point Energies -1180.412699 Eh
Sum of electronic and thermal Energies -1180.394075 Eh
Sum of electronic and thermal Enthalpies -1180.393130 Eh
Sum of electronic and thermal Free Energies -1180.460866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 -2.4167 -5.1725 6.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8756 -106.5165 -117.2661 5.9987 -13.3995 0.6639

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