GENERAL INFO

Title: 000091905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1068.58608989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 -1.0165 -0.0319 1.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1646 -101.8599 -96.2511 4.5142 1.3109 -4.1871

JOB |

Energies

Energy Value Units
SCF Done: -1068.58604522 Eh
Zero-point correction 0.249884 Eh
Thermal correction to Energy 0.264991 Eh
Thermal correction to Enthalpy 0.265935 Eh
Thermal correction to Gibbs Free Energy 0.204774 Eh
Sum of electronic and zero-point Energies -1068.336161 Eh
Sum of electronic and thermal Energies -1068.321055 Eh
Sum of electronic and thermal Enthalpies -1068.320110 Eh
Sum of electronic and thermal Free Energies -1068.381271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4903 -0.6516 -0.7677 1.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6005 -94.7967 -103.1908 2.3414 4.4605 -2.2934

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