GENERAL INFO

Title: 000113125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1518.52912573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4475 -1.9448 -1.5035 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0858 -132.7792 -152.3678 -9.0020 -15.1173 -6.5701

JOB |

Energies

Energy Value Units
SCF Done: -1518.52912046 Eh
Zero-point correction 0.302751 Eh
Thermal correction to Energy 0.328147 Eh
Thermal correction to Enthalpy 0.329091 Eh
Thermal correction to Gibbs Free Energy 0.246263 Eh
Sum of electronic and zero-point Energies -1518.226369 Eh
Sum of electronic and thermal Energies -1518.200973 Eh
Sum of electronic and thermal Enthalpies -1518.200029 Eh
Sum of electronic and thermal Free Energies -1518.282858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 1.9615 2.1443 6.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9395 -131.8309 -155.6844 5.8095 12.2947 -5.4194

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