GENERAL INFO

Title: 000060835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 1 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: -1224.12764143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8244 -0.6219 -0.2085 2.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3377 -122.9103 -130.7602 5.1918 1.2216 5.4219

JOB |

Energies

Energy Value Units
SCF Done: -1224.12759403 Eh
Zero-point correction 0.322618 Eh
Thermal correction to Energy 0.341388 Eh
Thermal correction to Enthalpy 0.342332 Eh
Thermal correction to Gibbs Free Energy 0.273347 Eh
Sum of electronic and zero-point Energies -1223.804976 Eh
Sum of electronic and thermal Energies -1223.786206 Eh
Sum of electronic and thermal Enthalpies -1223.785262 Eh
Sum of electronic and thermal Free Energies -1223.854247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8548 -0.1186 -0.4965 2.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3702 -126.0738 -128.3112 2.1539 4.3091 6.0850

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