GENERAL INFO

Title: 000002302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2 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: -1106.41706117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9040 -2.6370 0.0385 7.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3324 -128.2302 -109.4420 6.5493 -0.1375 0.1157

JOB |

Energies

Energy Value Units
SCF Done: -1106.41706886 Eh
Zero-point correction 0.245692 Eh
Thermal correction to Energy 0.263530 Eh
Thermal correction to Enthalpy 0.264474 Eh
Thermal correction to Gibbs Free Energy 0.198812 Eh
Sum of electronic and zero-point Energies -1106.171377 Eh
Sum of electronic and thermal Energies -1106.153539 Eh
Sum of electronic and thermal Enthalpies -1106.152595 Eh
Sum of electronic and thermal Free Energies -1106.218257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0204 2.3099 0.0337 7.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7302 -128.3624 -109.4426 6.6561 0.1534 -0.1471

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