GENERAL INFO

Title: 000173487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1143.57171579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7747 -2.6498 -2.1567 5.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3044 -103.3033 -115.2803 1.1840 -8.2534 1.6931

JOB |

Energies

Energy Value Units
SCF Done: -1143.57180172 Eh
Zero-point correction 0.247168 Eh
Thermal correction to Energy 0.265011 Eh
Thermal correction to Enthalpy 0.265955 Eh
Thermal correction to Gibbs Free Energy 0.201125 Eh
Sum of electronic and zero-point Energies -1143.324633 Eh
Sum of electronic and thermal Energies -1143.306790 Eh
Sum of electronic and thermal Enthalpies -1143.305846 Eh
Sum of electronic and thermal Free Energies -1143.370677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9382 -2.5542 -1.9720 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7823 -103.7613 -115.8551 0.2778 -7.5008 0.8731

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