GENERAL INFO

Title: 000088002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 5 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: -1481.67335440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2008 1.9036 -6.3266 7.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5596 -163.9551 -149.0464 2.1949 -14.6086 -2.6452

JOB |

Energies

Energy Value Units
SCF Done: -1481.67312732 Eh
Zero-point correction 0.323801 Eh
Thermal correction to Energy 0.346300 Eh
Thermal correction to Enthalpy 0.347244 Eh
Thermal correction to Gibbs Free Energy 0.270463 Eh
Sum of electronic and zero-point Energies -1481.349326 Eh
Sum of electronic and thermal Energies -1481.326827 Eh
Sum of electronic and thermal Enthalpies -1481.325883 Eh
Sum of electronic and thermal Free Energies -1481.402664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3337 -0.9572 6.4485 7.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6686 -164.2053 -148.6882 -0.0162 16.0515 -1.1302

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