GENERAL INFO

Title: 000040680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4 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: -1808.97192469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0403 1.7501 1.1270 9.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3715 -168.3640 -196.1373 2.3618 -1.4456 15.3883

JOB |

Energies

Energy Value Units
SCF Done: -1808.97192330 Eh
Zero-point correction 0.460982 Eh
Thermal correction to Energy 0.493232 Eh
Thermal correction to Enthalpy 0.494176 Eh
Thermal correction to Gibbs Free Energy 0.393466 Eh
Sum of electronic and zero-point Energies -1808.510941 Eh
Sum of electronic and thermal Energies -1808.478691 Eh
Sum of electronic and thermal Enthalpies -1808.477747 Eh
Sum of electronic and thermal Free Energies -1808.578457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0483 4.2579 -1.7714 9.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6719 -174.4466 -199.4721 -25.6161 7.3616 -10.1790

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