GENERAL INFO

Title: 000130981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3 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: -1105.50501517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9799 4.9001 -2.6422 7.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8993 -96.0845 -107.7406 11.7735 -19.3337 0.5112

JOB |

Energies

Energy Value Units
SCF Done: -1105.50507639 Eh
Zero-point correction 0.244854 Eh
Thermal correction to Energy 0.261011 Eh
Thermal correction to Enthalpy 0.261955 Eh
Thermal correction to Gibbs Free Energy 0.202006 Eh
Sum of electronic and zero-point Energies -1105.260223 Eh
Sum of electronic and thermal Energies -1105.244065 Eh
Sum of electronic and thermal Enthalpies -1105.243121 Eh
Sum of electronic and thermal Free Energies -1105.303071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0519 4.9015 -2.4987 7.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4765 -94.7583 -108.6443 11.1525 -18.0992 0.8347

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