GENERAL INFO

Title: 000170369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 7 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: -1956.23518635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7258 -1.3489 -5.7620 7.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4585 -180.4331 -211.3529 -12.6268 15.0677 11.7866

JOB |

Energies

Energy Value Units
SCF Done: -1956.23511872 Eh
Zero-point correction 0.429484 Eh
Thermal correction to Energy 0.464674 Eh
Thermal correction to Enthalpy 0.465618 Eh
Thermal correction to Gibbs Free Energy 0.355233 Eh
Sum of electronic and zero-point Energies -1955.805635 Eh
Sum of electronic and thermal Energies -1955.770445 Eh
Sum of electronic and thermal Enthalpies -1955.769501 Eh
Sum of electronic and thermal Free Energies -1955.879885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4822 -1.7929 -5.8342 7.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4275 -180.9229 -211.6935 -11.6581 15.4690 11.5108

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